BMRB Entry 16909

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16909
MolProbity Validation Chart

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Title:
1H, 13C, and 15N Chemical Shift Assignments for IRTKS-SH3 and EspFu-R47 complex
Deposition date:
2010-04-30
Original release date:
2012-01-04
Authors:
Aitio, Olli; Hellman, Maarit; Kazlauskas, Arunas; Vingadassalom, Didier; Leong, John; Saksela, Kalle; Permi, Perttu
Citation:

Citation: Aitio, Olli; Hellman, Maarit; Kazlauskas, Arunas; Vingadassalom, Didier; Leong, John; Saksela, Kalle; Permi, Perttu. "Recognition of tandem PxxP motifs as a unique Src homology 3-binding mode triggers pathogen-driven actin assembly"  Proc. Natl. Acad. Sci. U. S. A. 107, 21743-21748 (2010).

Assembly members:

Assembly members:
IRTKS-SH3, polymer, 67 residues, 7559.687 Da.
EspFu-R47, polymer, 17 residues, 1834.082 Da.

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
IRTKS-SH3: GSHMKKQKVKTIFPHTAGSN KTLLSFAQGDVITLLIPEEK DGWLYGEHDVSKARGWFPSS YTKLLEE
EspFu-R47: HIPPAPNWPAPTPPVQN

Data sets:
Data typeCount
13C chemical shifts285
15N chemical shifts71
1H chemical shifts568

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1IRTKS-SH31
2EspFu-R472

Entities:

Entity 1, IRTKS-SH3 67 residues - 7559.687 Da.

First four residues are cloning artefacts. Primary sequence is numbered according to native sequence (340-402)

1   GLYSERHISMETLYSLYSGLNLYSVALLYS
2   THRILEPHEPROHISTHRALAGLYSERASN
3   LYSTHRLEULEUSERPHEALAGLNGLYASP
4   VALILETHRLEULEUILEPROGLUGLULYS
5   ASPGLYTRPLEUTYRGLYGLUHISASPVAL
6   SERLYSALAARGGLYTRPPHEPROSERSER
7   TYRTHRLYSLEULEUGLUGLU

Entity 2, EspFu-R47 17 residues - 1834.082 Da.

Primary sequence of structural part of EspFu-R47

1   HISILEPROPROALAPROASNTRPPROALA
2   PROTHRPROPROVALGLNASN

Samples:

sample_1: IRTKS-SH3, [U-98% 13C; U-98% 15N], 0.48 mM; EspFu-R47 0.48 mM; H2O 93%; D2O 7%; sodium phosphate 20 mM; NaCl 50 mM

sample_2: EspFu-R47, [U-98% 13C; U-98% 15N], 0.9 mM; IRTKS-SH3 0.9 mM; H2O 93%; D2O 7%; sodium phosphate 20 mM; NaCl 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_2isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1

Software:

SPARKY v3.110, Goddard - chemical shift assignment

CYANA_2.1 v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER v8.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

NMR spectrometers:

  • Varian INOVA 800 MHz
  • Varian INOVA 600 MHz

Related Database Links:

PDB
DBJ BAB15671 BAF45438 BAF45439 BAF45441 BAF45442 BAF45459
GB AAD20937 AAF17223 AAH13888 ACE87078 ACE87758 AHG07829 AHY69651 EDV87064 EDX28433 EFX10947
REF NP_061330 XP_001110709 XP_002817749 XP_003278101 XP_003895772 WP_000296048 WP_000302831 WP_000319298 WP_000341617 WP_000807607
SP Q9UHR4
BMRB 18165
AlphaFold Q9UHR4

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks